2-[[N-ethyl-N'-[(4-methylphenyl)methyl]carbamimidoyl]amino]-N-(3-ethynylphenyl)acetamide;hydroiodide

C21H25IN4O — CID 111243446

IUPAC2-[[N-ethyl-N'-[(4-methylphenyl)methyl]carbamimidoyl]amino]-N-(3-ethynylphenyl)acetamide;hydroiodide
SMILESC#Cc1cccc(NC(=O)CN/C(=N/Cc2ccc(C)cc2)NCC)c1.I
InChIInChI=1S/C21H24N4O.HI/c1-4-17-7-6-8-19(13-17)25-20(26)15-24-21(22-5-2)23-14-18-11-9-16(3)10-12-18;/h1,6-13H,5,14-15H2,2-3H3,(H,25,26)(H2,22,23,24);1H
InChIKeyOIHYYWWWENDUNK-UHFFFAOYSA-N
MW476.36 g/mol
LogP3.29
Rot. Bonds6

About 2-[[N-ethyl-N'-[(4-methylphenyl)methyl]carbamimidoyl]amino]-N-(3-ethynylphenyl)acetamide;hydroiodide

2-[[N-ethyl-N'-[(4-methylphenyl)methyl]carbamimidoyl]amino]-N-(3-ethynylphenyl)acetamide;hydroiodide (PubChem CID 111243446) has the molecular formula C21H25IN4O and a molecular weight of 476.36 g/mol. Its IUPAC name is 2-[[N-ethyl-N'-[(4-methylphenyl)methyl]carbamimidoyl]amino]-N-(3-ethynylphenyl)acetamide;hydroiodide.

Molecular Properties

Compound Name2-[[N-ethyl-N'-[(4-methylphenyl)methyl]carbamimidoyl]amino]-N-(3-ethynylphenyl)acetamide;hydroiodide
PubChem CID111243446
Molecular FormulaC21H25IN4O
Molecular Weight476.36 g/mol
Exact Mass476.11
IUPAC Name2-[[N-ethyl-N'-[(4-methylphenyl)methyl]carbamimidoyl]amino]-N-(3-ethynylphenyl)acetamide;hydroiodide
SMILESC#Cc1cccc(NC(=O)CN/C(=N/Cc2ccc(C)cc2)NCC)c1.I
InChIInChI=1S/C21H24N4O.HI/c1-4-17-7-6-8-19(13-17)25-20(26)15-24-21(22-5-2)23-14-18-11-9-16(3)10-12-18;/h1,6-13H,5,14-15H2,2-3H3,(H,25,26)(H2,22,23,24);1H
InChIKeyOIHYYWWWENDUNK-UHFFFAOYSA-N
XLogP3.29
TPSA65.52 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.36
LogP ≤ 53.29
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

2-[[N-ethyl-N'-[(2-methoxyphenyl)methyl]carbamimidoyl]amino]-N-(3-ethynylphenyl)acetamide
CID 111215483
2-[[N-ethyl-N'-[(2-methyl-1,2,4-triazol-3-yl)methyl]carbamimidoyl]amino]-N-(3-ethynylphenyl)acetamide;hydroiodide
CID 111705186
2-[bis(ethylamino)methylideneamino]-N-(3-ethynylphenyl)acetamide
CID 110917621
2-[[N-ethyl-N'-[(4-fluorophenyl)methyl]carbamimidoyl]amino]-N-(3-ethylphenyl)acetamide;hydroiodide
CID 111231448
2-acetamido-N-(3-ethynylphenyl)acetamide
CID 47147171
2-[[ethylamino-(2-methoxyethylamino)methylidene]amino]-N-(3-ethynylphenyl)acetamide;hydroiodide
CID 110940635
N-[3-[[[ethylamino-[(4-methylphenyl)methylamino]methylidene]amino]methyl]phenyl]butanamide
CID 111243811
2-[[ethylamino-(3,3,3-trifluoropropylamino)methylidene]amino]-N-(3-ethynylphenyl)acetamide;hydroiodide
CID 109471396
2-[[ethylamino-(2-methylsulfanylethylamino)methylidene]amino]-N-(3-ethynylphenyl)acetamide
CID 111344947
N-(3-ethynylphenyl)-2-[(N-hexyl-N'-methylcarbamimidoyl)amino]acetamide;hydroiodide
CID 111161968
2-[[[2-(3,4-dimethoxyphenyl)ethylamino]-(ethylamino)methylidene]amino]-N-(3-ethynylphenyl)acetamide;hydroiodide
CID 111213094
2-[[N-ethyl-N'-[(3-methylphenyl)methyl]carbamimidoyl]amino]-N-pyridin-3-ylacetamide;hydroiodide
CID 111901378

Frequently Asked Questions

What is the IUPAC name of 2-[[N-ethyl-N'-[(4-methylphenyl)methyl]carbamimidoyl]amino]-N-(3-ethynylphenyl)acetamide;hydroiodide?
The IUPAC name of 2-[[N-ethyl-N'-[(4-methylphenyl)methyl]carbamimidoyl]amino]-N-(3-ethynylphenyl)acetamide;hydroiodide (CID 111243446) is 2-[[N-ethyl-N'-[(4-methylphenyl)methyl]carbamimidoyl]amino]-N-(3-ethynylphenyl)acetamide;hydroiodide.
What is the SMILES notation for 2-[[N-ethyl-N'-[(4-methylphenyl)methyl]carbamimidoyl]amino]-N-(3-ethynylphenyl)acetamide;hydroiodide?
The canonical SMILES for 2-[[N-ethyl-N'-[(4-methylphenyl)methyl]carbamimidoyl]amino]-N-(3-ethynylphenyl)acetamide;hydroiodide is C#Cc1cccc(NC(=O)CN/C(=N/Cc2ccc(C)cc2)NCC)c1.I.
What is the InChIKey of 2-[[N-ethyl-N'-[(4-methylphenyl)methyl]carbamimidoyl]amino]-N-(3-ethynylphenyl)acetamide;hydroiodide?
The InChIKey is OIHYYWWWENDUNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N4O.HI/c1-4-17-7-6-8-19(13-17)25-20(26)15-24-21(22-5-2)23-14-18-11-9-16(3)10-12-18;/h1,6-13H,5,14-15H2,2-3H3,(H,25,26)(H2,22,23,24);1H.
What are the key properties of 2-[[N-ethyl-N'-[(4-methylphenyl)methyl]carbamimidoyl]amino]-N-(3-ethynylphenyl)acetamide;hydroiodide?
2-[[N-ethyl-N'-[(4-methylphenyl)methyl]carbamimidoyl]amino]-N-(3-ethynylphenyl)acetamide;hydroiodide has a molecular weight of 476.36 g/mol, XLogP of 3.29, 6 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[N-ethyl-N'-[(4-methylphenyl)methyl]carbamimidoyl]amino]-N-(3-ethynylphenyl)acetamide;hydroiodide is sourced from PubChem (CID 111243446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).